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Compile Data Set for Download or QSAR

Found 25 hits of ec50 data for polymerid = 2734,335   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319035
PNG
((+/-)-4-(5-(1-aminobutyl)-3-methylbenzo[b]thiophen...)
Show SMILES CCCC(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C17H20N4S/c1-3-4-13(18)11-5-6-15-12(9-11)10(2)16(22-15)14-7-8-20-17(19)21-14/h5-9,13H,3-4,18H2,1-2H3,(H2,19,20,21)
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n/an/an/an/a 600n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319005
PNG
((R)-4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4...)
Show SMILES C[C@@H](N)c1ccc(cc1)C(=O)Nc1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
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n/an/an/an/a 790n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319027
PNG
((+/-)-3-(amino(2-(2-aminopyrimidin-4-yl)-3-methylb...)
Show SMILES Cc1c(sc2ccc(cc12)C(N)c1cccc(O)c1)-c1ccnc(N)n1
Show InChI InChI=1S/C20H18N4OS/c1-11-15-10-13(18(21)12-3-2-4-14(25)9-12)5-6-17(15)26-19(11)16-7-8-23-20(22)24-16/h2-10,18,25H,21H2,1H3,(H2,22,23,24)
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n/an/an/an/a 900n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319025
PNG
(3-(2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiop...)
Show SMILES Cc1c(sc2ccc(Nc3cccc(O)c3)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C19H16N4OS/c1-11-15-10-13(22-12-3-2-4-14(24)9-12)5-6-17(15)25-18(11)16-7-8-21-19(20)23-16/h2-10,22,24H,1H3,(H2,20,21,23)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319037
PNG
((+/-)-4-(5-(1-amino-3-methylbutyl)-3-methylbenzo[b...)
Show SMILES CC(C)CC(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C18H22N4S/c1-10(2)8-14(19)12-4-5-16-13(9-12)11(3)17(23-16)15-6-7-21-18(20)22-15/h4-7,9-10,14H,8,19H2,1-3H3,(H2,20,21,22)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319031
PNG
((+/-)-4-(5-(amino(phenyl)methyl)-3-methylbenzo[b]t...)
Show SMILES Cc1c(sc2ccc(cc12)C(N)c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C20H18N4S/c1-12-15-11-14(18(21)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-23-20(22)24-16/h2-11,18H,21H2,1H3,(H2,22,23,24)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319034
PNG
((+/-)-4-(5-(1-aminopropyl)-3-methylbenzo[b]thiophe...)
Show SMILES CCC(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C16H18N4S/c1-3-12(17)10-4-5-14-11(8-10)9(2)15(21-14)13-6-7-19-16(18)20-13/h4-8,12H,3,17H2,1-2H3,(H2,18,19,20)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319030
PNG
((+/-)--4-(5-(amino(m-tolyl)methyl)-3-methylbenzo[b...)
Show SMILES Cc1c(sc2ccc(cc12)C(N)c1cccc(C)c1)-c1ccnc(N)n1
Show InChI InChI=1S/C21H20N4S/c1-12-4-3-5-14(10-12)19(22)15-6-7-18-16(11-15)13(2)20(26-18)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
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n/an/an/an/a 1.90E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319036
PNG
((+/-)-4-(5-(1-amino-2-methylpropyl)-3-methylbenzo[...)
Show SMILES CC(C)C(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C17H20N4S/c1-9(2)15(18)11-4-5-14-12(8-11)10(3)16(22-14)13-6-7-20-17(19)21-13/h4-9,15H,18H2,1-3H3,(H2,19,20,21)
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n/an/an/an/a 2.10E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319028
PNG
((+/-)--4-(5-(amino(4-methoxyphenyl)methyl)-3-methy...)
Show SMILES COc1ccc(cc1)C(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-3-6-15(26-2)7-4-13)5-8-18(16)27-20(12)17-9-10-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319029
PNG
((+/-)--4-(5-(amino(3-chlorophenyl)methyl)-3-methyl...)
Show SMILES Cc1c(sc2ccc(cc12)C(N)c1cccc(Cl)c1)-c1ccnc(N)n1
Show InChI InChI=1S/C20H17ClN4S/c1-11-15-10-13(18(22)12-3-2-4-14(21)9-12)5-6-17(15)26-19(11)16-7-8-24-20(23)25-16/h2-10,18H,22H2,1H3,(H2,23,24,25)
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n/an/an/an/a 2.70E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319021
PNG
(3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thio...)
Show SMILES Cc1c(sc2ccc(Cc3cccc(O)c3)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C20H17N3OS/c1-12-16-11-14(9-13-3-2-4-15(24)10-13)5-6-18(16)25-19(12)17-7-8-22-20(21)23-17/h2-8,10-11,24H,9H2,1H3,(H2,21,22,23)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319026
PNG
((+/-)-4-(5-(amino(3-methoxyphenyl)methyl)-3-methyl...)
Show SMILES COc1cccc(c1)C(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-4-3-5-15(10-13)26-2)6-7-18(16)27-20(12)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
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n/an/an/an/a 3.60E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319033
PNG
((+/-)-4-(5-(1-aminoethyl)-3-methylbenzo[b]thiophen...)
Show SMILES CC(N)c1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H16N4S/c1-8-11-7-10(9(2)16)3-4-13(11)20-14(8)12-5-6-18-15(17)19-12/h3-7,9H,16H2,1-2H3,(H2,17,18,19)
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n/an/an/an/a 4.20E+3n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319017
PNG
(4-(5-(2-methoxybenzyl)-3-methylbenzo[b]thiophen-2-...)
Show SMILES COc1ccccc1Cc1ccc2sc(c(C)c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C21H19N3OS/c1-13-16-12-14(11-15-5-3-4-6-18(15)25-2)7-8-19(16)26-20(13)17-9-10-23-21(22)24-17/h3-10,12H,11H2,1-2H3,(H2,22,23,24)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319032
PNG
(4-(5-(aminomethyl)-3-methylbenzo[b]thiophen-2-yl)p...)
Show SMILES Cc1c(sc2ccc(CN)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C14H14N4S/c1-8-10-6-9(7-15)2-3-12(10)19-13(8)11-4-5-17-14(16)18-11/h2-6H,7,15H2,1H3,(H2,16,17,18)
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319016
PNG
(4-(5-benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidi...)
Show SMILES Cc1c(sc2ccc(Cc3ccccc3)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C20H17N3S/c1-13-16-12-15(11-14-5-3-2-4-6-14)7-8-18(16)24-19(13)17-9-10-22-20(21)23-17/h2-10,12H,11H2,1H3,(H2,21,22,23)
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319015
PNG
(4-(3-methyl-5-phenylbenzo[b]thiophen-2-yl)pyrimidi...)
Show SMILES Cc1c(sc2ccc(cc12)-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C19H15N3S/c1-12-15-11-14(13-5-3-2-4-6-13)7-8-17(15)23-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22)
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319014
PNG
(4-(3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine...)
Show SMILES Cc1c(sc2ccccc12)-c1ccnc(N)n1
Show InChI InChI=1S/C13H11N3S/c1-8-9-4-2-3-5-11(9)17-12(8)10-6-7-15-13(14)16-10/h2-7H,1H3,(H2,14,15,16)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319018
PNG
(4-(5-(3-methoxybenzyl)-3-methylbenzo[b]thiophen-2-...)
Show SMILES COc1cccc(Cc2ccc3sc(c(C)c3c2)-c2ccnc(N)n2)c1
Show InChI InChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24)
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Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319019
PNG
(4-(5-(4-methoxybenzyl)-3-methylbenzo[b]thiophen-2-...)
Show SMILES COc1ccc(Cc2ccc3sc(c(C)c3c2)-c2ccnc(N)n2)cc1
Show InChI InChI=1S/C21H19N3OS/c1-13-17-12-15(11-14-3-6-16(25-2)7-4-14)5-8-19(17)26-20(13)18-9-10-23-21(22)24-18/h3-10,12H,11H2,1-2H3,(H2,22,23,24)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319020
PNG
(4-(3-methyl-5-(3-(trifluoromethyl)benzyl)benzo[b]t...)
Show SMILES Cc1c(sc2ccc(Cc3cccc(c3)C(F)(F)F)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C21H16F3N3S/c1-12-16-11-14(9-13-3-2-4-15(10-13)21(22,23)24)5-6-18(16)28-19(12)17-7-8-26-20(25)27-17/h2-8,10-11H,9H2,1H3,(H2,25,26,27)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319024
PNG
(3-(2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiop...)
Show SMILES Cc1c(sc2ccc(Oc3cccc(O)c3)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C19H15N3O2S/c1-11-15-10-14(24-13-4-2-3-12(23)9-13)5-6-17(15)25-18(11)16-7-8-21-19(20)22-16/h2-10,23H,1H3,(H2,20,21,22)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319022
PNG
(3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thio...)
Show SMILES Cc1c(sc2ccc(Cc3cccc(c3)C(O)=O)cc12)-c1ccnc(N)n1
Show InChI InChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319023
PNG
(CHEMBL1084792 | methyl 3-((2-(2-aminopyrimidin-4-y...)
Show SMILES COC(=O)c1cccc(Cc2ccc3sc(c(C)c3c2)-c2ccnc(N)n2)c1
Show InChI InChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
PDB
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 in human GTM3 cells by impedance assay


Bioorg Med Chem Lett 20: 3361-6 (2010)

More data for this
Ligand-Target Pair